N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

C30H46N6 — CID 3013105

IUPACN'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
SMILESCCCCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCCCC)cc3)CC2)cc1
InChIInChI=1S/C30H46N6/c1-3-5-7-9-19-33-29(31)25-11-15-27(16-12-25)35-21-23-36(24-22-35)28-17-13-26(14-18-28)30(32)34-20-10-8-6-4-2/h11-18H,3-10,19-24H2,1-2H3,(H2,31,33)(H2,32,34)
InChIKeyJUKZZXZIVGSBKH-UHFFFAOYSA-N
MW490.74 g/mol
LogP5.58
Rot. Bonds14

About N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide (PubChem CID 3013105) has the molecular formula C30H46N6 and a molecular weight of 490.74 g/mol. Its IUPAC name is N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
PubChem CID3013105
Molecular FormulaC30H46N6
Molecular Weight490.74 g/mol
Exact Mass490.38
IUPAC NameN'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
SMILESCCCCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCCCC)cc3)CC2)cc1
InChIInChI=1S/C30H46N6/c1-3-5-7-9-19-33-29(31)25-11-15-27(16-12-25)35-21-23-36(24-22-35)28-17-13-26(14-18-28)30(32)34-20-10-8-6-4-2/h11-18H,3-10,19-24H2,1-2H3,(H2,31,33)(H2,32,34)
InChIKeyJUKZZXZIVGSBKH-UHFFFAOYSA-N
XLogP5.58
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The IUPAC name of N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide (CID 3013105) is N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide.
What is the SMILES notation for N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The canonical SMILES for N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide is CCCCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCCCC)cc3)CC2)cc1.
What is the InChIKey of N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
The InChIKey is JUKZZXZIVGSBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6/c1-3-5-7-9-19-33-29(31)25-11-15-27(16-12-25)35-21-23-36(24-22-35)28-17-13-26(14-18-28)30(32)34-20-10-8-6-4-2/h11-18H,3-10,19-24H2,1-2H3,(H2,31,33)(H2,32,34).
What are the key properties of N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide?
N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide has a molecular weight of 490.74 g/mol, XLogP of 5.58, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 3013105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).